4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

C22H10NO9S- — CID 168517206

IUPAC4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c(S(=O)(=O)[O-])c(O)c2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H11NO9S/c24-16-9-5-1-2-6-10(9)17(25)14-13(16)15(19(27)20(18(14)26)33(30,31)32)23-21(28)11-7-3-4-8-12(11)22(23)29/h1-8,26-27H,(H,30,31,32)/p-1
InChIKeyQPPRNPCFSLXJCQ-UHFFFAOYSA-M
MW464.39 g/mol
LogP1.58
Rot. Bonds2

About 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 168517206) has the molecular formula C22H10NO9S- and a molecular weight of 464.39 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID168517206
Molecular FormulaC22H10NO9S-
Molecular Weight464.39 g/mol
Exact Mass464.01
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c(S(=O)(=O)[O-])c(O)c2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H11NO9S/c24-16-9-5-1-2-6-10(9)17(25)14-13(16)15(19(27)20(18(14)26)33(30,31)32)23-21(28)11-7-3-4-8-12(11)22(23)29/h1-8,26-27H,(H,30,31,32)/p-1
InChIKeyQPPRNPCFSLXJCQ-UHFFFAOYSA-M
XLogP1.58
TPSA169.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 71299271
CID 71299271
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 168642701
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
CID 131885764
CID 131885764
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
CID 13330620
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 172977270
CID 170846965
CID 170846965
sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
CID 23701853
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione
CID 168514644

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 168517206) is 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is O=C1c2ccccc2C(=O)c2c1c(O)c(S(=O)(=O)[O-])c(O)c2N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is QPPRNPCFSLXJCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H11NO9S/c24-16-9-5-1-2-6-10(9)17(25)14-13(16)15(19(27)20(18(14)26)33(30,31)32)23-21(28)11-7-3-4-8-12(11)22(23)29/h1-8,26-27H,(H,30,31,32)/p-1.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 464.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 168517206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).